Marvin  11190623502D          

 14 16  0  0  0  0            999 V2000
   -1.8882   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:28851

> <NAME>
phenanthrene

> <DEFINITION>
A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44893; CHEBI:8051; CHEBI:25951

> <SYNONYM>
PHENANTHRENE; Phenanthrene; Phenanthren; Phenanthracene; Phenanthracene

> <IUPAC_NAME>
phenanthrene

> <FORMULA>
C14H10

> <MASS>
178.22920

> <MONOISOTOPIC_MASS>
178.07825

> <CHARGE>
0

> <SMILES>
c1ccc2c(c1)ccc1ccccc21

> <INCHI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <INCHIKEY>
YNPNZTXNASCQKK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1905428

> <CAS_REGISTRY_NUMBER>
85-01-8

> <GMELIN_REGISTRY_NUMBER>
28699

> <REAXYS_REGISTRY_NUMBER>
1905428

> <CHEMIDPLUS>
85-01-8

> <DRUGBANK_ACCESSION>
DB08381

> <KEGG_COMPOUND_ACCESSION>
C11422

> <METACYC_ACCESSION>
CPD-13485

> <NIST_CHEMISTRY_WEBBOOK>
85-01-8

> <PDBECHEM_ACCESSION>
PEY

> <WIKIPEDIA_ACCESSION>
Phenanthrene

> <PUBMED_CITATION>
11472527; 24216621; 24722053

$$$$